Resumo

MIRANDA SAENZ, Tatiana Sofia; RASERO CAUSIL, Diego Alejandro  e  ORTEGA LOPEZ, César. Phase Transitions Induced by Pressure in the Compounds GaN, InN and AlN. Ciencia en Desarrollo [online]. 2017, vol.8, n.1, pp.145-160. ISSN 0121-7488.

We study the structural phase transitions of nitrides III-V GaN, InN and AlN using the method of augmented plane waves and linearized in developing full potential (FP: LAPW) within the framework of functional theory of density (DFT). For the potential correlation-exchange the generalized gradient approximation (GGA) it was used with the parameterization of Perdew-Burke-Ernzerhof (PBE). We reported values of the network parameters a, c/a and u, volume, energy and bulk modulus, transition pressures and volume change in wurtzite phase transitions-rocksalt (WZ-RS) and wurtzite-zincblende (WZ-ZB). Our results show good agreement with other experimental and theoretical reports and indicate that the most stable phase is the WZ following him ZB and RS, and phase transitions studied correspond to phase transitions of the first order.

Palavras-chave : Phase Transitions; nitruros III-V; Density functional theory; Generalized gradient approximation; Transition Pressure; Zincblende; Wurtzite; Rocksalt.

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